tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

C22H37N5O2 — CID 110991765

IUPACtert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCCN/C(=N\CCCN(Cc1cccnc1)C(=O)OC(C)(C)C)NC1CCCC1
InChIInChI=1S/C22H37N5O2/c1-5-24-20(26-19-11-6-7-12-19)25-14-9-15-27(21(28)29-22(2,3)4)17-18-10-8-13-23-16-18/h8,10,13,16,19H,5-7,9,11-12,14-15,17H2,1-4H3,(H2,24,25,26)
InChIKeyQYUUGSAKDSXXSU-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.71
Rot. Bonds8

About tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 110991765) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID110991765
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Nametert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCCN/C(=N\CCCN(Cc1cccnc1)C(=O)OC(C)(C)C)NC1CCCC1
InChIInChI=1S/C22H37N5O2/c1-5-24-20(26-19-11-6-7-12-19)25-14-9-15-27(21(28)29-22(2,3)4)17-18-10-8-13-23-16-18/h8,10,13,16,19H,5-7,9,11-12,14-15,17H2,1-4H3,(H2,24,25,26)
InChIKeyQYUUGSAKDSXXSU-UHFFFAOYSA-N
XLogP3.71
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 109474940
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 110991852
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 110938373
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066213
tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066203
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066221
methyl 1-[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-3-ylmethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252111
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide
CID 110927276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (CID 110991765) is tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is CCN/C(=N\CCCN(Cc1cccnc1)C(=O)OC(C)(C)C)NC1CCCC1.
What is the InChIKey of tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is QYUUGSAKDSXXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-5-24-20(26-19-11-6-7-12-19)25-14-9-15-27(21(28)29-22(2,3)4)17-18-10-8-13-23-16-18/h8,10,13,16,19H,5-7,9,11-12,14-15,17H2,1-4H3,(H2,24,25,26).
What are the key properties of tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 403.57 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 110991765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).